2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide

C21H27ClN3OS+ — CID 9028533

IUPAC2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
SMILESCc1ccc(SCCNC(=O)C[NH+]2CCN(c3ccccc3Cl)CC2)cc1
InChIInChI=1S/C21H26ClN3OS/c1-17-6-8-18(9-7-17)27-15-10-23-21(26)16-24-11-13-25(14-12-24)20-5-3-2-4-19(20)22/h2-9H,10-16H2,1H3,(H,23,26)/p+1
InChIKeyLEMXAOUPKORIPD-UHFFFAOYSA-O
MW404.99 g/mol
LogP2.26
Rot. Bonds7

About 2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide

2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide (PubChem CID 9028533) has the molecular formula C21H27ClN3OS+ and a molecular weight of 404.99 g/mol. Its IUPAC name is 2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide.

Molecular Properties

Compound Name2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
PubChem CID9028533
Molecular FormulaC21H27ClN3OS+
Molecular Weight404.99 g/mol
Exact Mass404.16
IUPAC Name2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
SMILESCc1ccc(SCCNC(=O)C[NH+]2CCN(c3ccccc3Cl)CC2)cc1
InChIInChI=1S/C21H26ClN3OS/c1-17-6-8-18(9-7-17)27-15-10-23-21(26)16-24-11-13-25(14-12-24)20-5-3-2-4-19(20)22/h2-9H,10-16H2,1H3,(H,23,26)/p+1
InChIKeyLEMXAOUPKORIPD-UHFFFAOYSA-O
XLogP2.26
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.99
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-(2-phenylsulfanylethyl)acetamide
CID 9027893
2-(2-chlorophenyl)sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 7604280
2-[[2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 8704572
2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 9028497
2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 8704673
2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 8704659
2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 8528325
2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(2,4-dichlorophenyl)methyl]acetamide
CID 8528366
2-(4-acetylpiperazin-1-ium-1-yl)-N-(3-phenylsulfanylpropyl)acetamide
CID 9276329
2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 8704671
2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(4-methylcyclohexyl)acetamide
CID 8704491
2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1S)-1-phenylbutyl]acetamide
CID 9346720

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The IUPAC name of 2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide (CID 9028533) is 2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide.
What is the SMILES notation for 2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The canonical SMILES for 2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide is Cc1ccc(SCCNC(=O)C[NH+]2CCN(c3ccccc3Cl)CC2)cc1.
What is the InChIKey of 2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The InChIKey is LEMXAOUPKORIPD-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26ClN3OS/c1-17-6-8-18(9-7-17)27-15-10-23-21(26)16-24-11-13-25(14-12-24)20-5-3-2-4-19(20)22/h2-9H,10-16H2,1H3,(H,23,26)/p+1.
What are the key properties of 2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide has a molecular weight of 404.99 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide is sourced from PubChem (CID 9028533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).